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N-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazol-4-yl)formamido]ethyl}acetamide

ChemBase ID: 410406
Molecular Formular: C23H24N6O2
Molecular Mass: 416.47566
Monoisotopic Mass: 416.19607404
SMILES and InChIs

SMILES:
n1(c(c(cn1)C(=O)NCCNC(=O)C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
Canonical SMILES:
CC(=O)NCCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
InChI:
InChI=1S/C23H24N6O2/c1-14(30)24-10-11-25-22(31)19-13-27-29(21(19)16-7-8-16)23-26-12-17-9-6-15-4-2-3-5-18(15)20(17)28-23/h2-5,12-13,16H,6-11H2,1H3,(H,24,30)(H,25,31)
InChIKey:
IEPXHFSCFINMAJ-UHFFFAOYSA-N

Cite this record

CBID:410406 http://www.chembase.cn/molecule-410406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazol-4-yl)formamido]ethyl}acetamide
IUPAC Traditional name
N-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazol-4-yl)formamido]ethyl}acetamide
Synonyms
N-[2-(acetylamino)ethyl]-5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.465435  H Acceptors
H Donor LogD (pH = 5.5) 2.1300354 
LogD (pH = 7.4) 2.1300418  Log P 2.1300423 
Molar Refractivity 117.7862 cm3 Polarizability 44.831947 Å3
Polar Surface Area 101.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.6  LOG S -5.57 
Polar Surface Area 101.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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